Debananda  Das, Ph.D.
Debananda Das, Ph.D.
Staff Scientist

Center for Cancer Research
National Cancer Institute

Building 10 - Magnuson Clinical Center, Room 5A11
Bethesda, MD 20892-1868
301-402-5666

Dr. Das's current research interests are as follows: 1) prediction of affinity of small molecule inhibitors against proteins with resistant mutations, 2) interaction of small molecule inhibitors with CCR5, and 3) virtual screening to identify a new class of inhibitors.

Areas of Expertise
1) structure-based discovery and design of small molecule inhibitors, 2) virtual screening for small molecule lead identification, 3) anti-HIV inhibitors, 4) structure-function relationships, 5) computational structural biology and computational chemistry

Dr. Das's current research interests are as follows:

1. Prediction of affinity of small molecule inhibitors against proteins with resistant mutations: The prediction of activity of a new inhibitor against mutant proteins is important in light of drug resistance in several diseases including AIDS and cancer. More reliable predictions of the binding affinity of inhibitors against proteins with drug-resistant mutations would be of use in the design of novel and more potent inhibitors. We are working on improving the performance of current free energy of binding algorithms with improved treatment of solvation and electrostatics to more accurately determine the binding free energies of newer potential inhibitors.

2. Interaction of small molecule inhibitors with CCR5: We had built a robust model of the interaction of CCR5 with its inhibitors. Over the years we have made improvements to our original model to rationalize new experimental data. We are currently working on deducing structural interactions of several new classes of inhibitors with CCR5. The structure-to-activity relationships deduced by our models help in the future design and synthesis of inhibitors with improved potency and properties. 3. Virtual Screening to identify new class of inhibitors: We are applying virtual screening techniques in identifying new class of inhibitors against well validated cellular and viral targets of HIV.

Selected Publications
  1. Amano M, Tojo Y, Salcedo-Gómez PM, Campbell JR, Das D, Aoki M, Xu CX, Rao KV, Ghosh AK, Mitsuya H.
    Antimicrob. Agents Chemother.. 57: 2036-46, 2013. [ Journal Article ]
  2. Yedidi RS, Maeda K, Fyvie WS, Steffey M, Davis DA, Palmer I, Aoki M, Kaufman JD, Stahl SJ, Garimella H, Das D, Wingfield PT, Ghosh AK, Mitsuya H.
    Antimicrob. Agents Chemother.. 57: 4920-7, 2013. [ Journal Article ]
  3. Maeda K, Das D, Nakata H, Mitsuya H.
    Expert Opin Emerg Drugs. 17: 135-45, 2012. [ Journal Article ]
  4. Aoki M, Danish ML, Aoki-Ogata H, Amano M, Ide K, Das D, Koh Y, Mitsuya H.
    J. Virol.. 86: 13384-96, 2012. [ Journal Article ]
  5. Salcedo Gómez PM, Amano M, Yashchuk S, Mizuno A, Das D, Ghosh AK, Mitsuya H.
    Antimicrob. Agents Chemother.. 57: 6110-21, 2013. [ Journal Article ]

Dr. Das obtained his M.S. in chemistry from the Indian Institute of Technology, Kanpur, in 1991, and a M.Tech. in chemical analysis from the Indian Institute of Technology, Delhi, in 1994. Working with Prof. Scott Whittenburg, he earned his Ph.D. in chemistry from the University of New Orleans in 1999, where he carried out computational studies on the structure of small molecules. He carried out his postdoctoral work on QM/MM methods and applications in the group of Dr. Bernard Brooks at NIH. In 2002, he joined Tripos, Inc., as an application scientist. He joined the HIV and AIDS Malignancy Branch (HAMB) at NCI in 2005. At HAMB, he works in a multi-disciplinary environment focusing on the design, synthesis and development of the next-generation of therapeutic agents against HIV and HIV-associated malignancies.

Summary

Dr. Das's current research interests are as follows: 1) prediction of affinity of small molecule inhibitors against proteins with resistant mutations, 2) interaction of small molecule inhibitors with CCR5, and 3) virtual screening to identify a new class of inhibitors.

Areas of Expertise
1) structure-based discovery and design of small molecule inhibitors, 2) virtual screening for small molecule lead identification, 3) anti-HIV inhibitors, 4) structure-function relationships, 5) computational structural biology and computational chemistry

Research

Dr. Das's current research interests are as follows:

1. Prediction of affinity of small molecule inhibitors against proteins with resistant mutations: The prediction of activity of a new inhibitor against mutant proteins is important in light of drug resistance in several diseases including AIDS and cancer. More reliable predictions of the binding affinity of inhibitors against proteins with drug-resistant mutations would be of use in the design of novel and more potent inhibitors. We are working on improving the performance of current free energy of binding algorithms with improved treatment of solvation and electrostatics to more accurately determine the binding free energies of newer potential inhibitors.

2. Interaction of small molecule inhibitors with CCR5: We had built a robust model of the interaction of CCR5 with its inhibitors. Over the years we have made improvements to our original model to rationalize new experimental data. We are currently working on deducing structural interactions of several new classes of inhibitors with CCR5. The structure-to-activity relationships deduced by our models help in the future design and synthesis of inhibitors with improved potency and properties. 3. Virtual Screening to identify new class of inhibitors: We are applying virtual screening techniques in identifying new class of inhibitors against well validated cellular and viral targets of HIV.

Publications

Selected Publications
  1. Amano M, Tojo Y, Salcedo-Gómez PM, Campbell JR, Das D, Aoki M, Xu CX, Rao KV, Ghosh AK, Mitsuya H.
    Antimicrob. Agents Chemother.. 57: 2036-46, 2013. [ Journal Article ]
  2. Yedidi RS, Maeda K, Fyvie WS, Steffey M, Davis DA, Palmer I, Aoki M, Kaufman JD, Stahl SJ, Garimella H, Das D, Wingfield PT, Ghosh AK, Mitsuya H.
    Antimicrob. Agents Chemother.. 57: 4920-7, 2013. [ Journal Article ]
  3. Maeda K, Das D, Nakata H, Mitsuya H.
    Expert Opin Emerg Drugs. 17: 135-45, 2012. [ Journal Article ]
  4. Aoki M, Danish ML, Aoki-Ogata H, Amano M, Ide K, Das D, Koh Y, Mitsuya H.
    J. Virol.. 86: 13384-96, 2012. [ Journal Article ]
  5. Salcedo Gómez PM, Amano M, Yashchuk S, Mizuno A, Das D, Ghosh AK, Mitsuya H.
    Antimicrob. Agents Chemother.. 57: 6110-21, 2013. [ Journal Article ]

Biography

Dr. Das obtained his M.S. in chemistry from the Indian Institute of Technology, Kanpur, in 1991, and a M.Tech. in chemical analysis from the Indian Institute of Technology, Delhi, in 1994. Working with Prof. Scott Whittenburg, he earned his Ph.D. in chemistry from the University of New Orleans in 1999, where he carried out computational studies on the structure of small molecules. He carried out his postdoctoral work on QM/MM methods and applications in the group of Dr. Bernard Brooks at NIH. In 2002, he joined Tripos, Inc., as an application scientist. He joined the HIV and AIDS Malignancy Branch (HAMB) at NCI in 2005. At HAMB, he works in a multi-disciplinary environment focusing on the design, synthesis and development of the next-generation of therapeutic agents against HIV and HIV-associated malignancies.